CID 139596471

Npeo11-so4

Structural Information

Molecular Formula
C37H68O15S
SMILES
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O
InChI
InChI=1S/C37H68O15S/c1-2-3-4-5-6-7-8-9-36-10-12-37(13-11-36)51-34-32-49-30-28-47-26-24-45-22-20-43-18-16-41-14-15-42-17-19-44-21-23-46-25-27-48-29-31-50-33-35-52-53(38,39)40/h10-13H,2-9,14-35H2,1H3,(H,38,39,40)
InChIKey
OSRUJPQKBHRLGK-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.4279 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.43518 283.4
[M+Na]+ 807.41712 280.8
[M-H]- 783.42062 271.1
[M+NH4]+ 802.46172 288.8
[M+K]+ 823.39106 279.5
[M+H-H2O]+ 767.42516 282.4
[M+HCOO]- 829.42610 296.1
[M+CH3COO]- 843.44175 280.5
[M+Na-2H]- 805.40257 261.4
[M]+ 784.42735 289.2
[M]- 784.42845 289.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.